2-hydroxy-1-(6-hydroxy-4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 648406
• 分子式: C13H22N4O5
• 平均质量: 314.33758
• 单一同位素质量: 314.15901982
• SMILES: n1c(onc1CCOC)CN1CC(CN(C(=O)CO)CC1)O
• Canonical SMILES: COCCc1noc(n1)CN1CCN(CC(C1)O)C(=O)CO
• InChI: InChI=1S/C13H22N4O5/c1-21-5-2-11-14-12(22-15-11)8-16-3-4-17(13(20)9-18)7-10(19)6-16/h10,18-19H,2-9H2,1H3
• InChIKey: SOMHPHYOWCQOTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-(6-hydroxy-4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-hydroxy-1-(6-hydroxy-4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-glycoloyl-4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.5761175
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2314982
• LogD (pH = 7.4): -1.9335462
• Log P: -1.9280511
• 摩尔折射率: 78.307 cm^3
• 极化性: 29.740473 Å^3
• 极化表面积: 112.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -1.72
• LOG S: -1.33
• 极化表面积: 112.16 Å^2
• 可自由旋转的化学键: 6